ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C51H59F6N9O2S — CID 144902963

IUPACethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCC.Cc1ccc(-c2cncn2C)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.Cc1ccc(-c2cncs2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H28F3N5O.C24H25F3N4OS.C2H6/c1-16-6-8-19(22-13-29-15-32(22)3)20(11-16)24(34)33-10-4-5-17(2)21(33)14-31-23-9-7-18(12-30-23)25(26,27)28;1-15-5-7-18(21-13-28-14-33-21)19(10-15)23(32)31-9-3-4-16(2)20(31)12-30-22-8-6-17(11-29-22)24(25,26)27;1-2/h6-9,11-13,15,17,21H,4-5,10,14H2,1-3H3,(H,30,31);5-8,10-11,13-14,16,20H,3-4,9,12H2,1-2H3,(H,29,30);1-2H3/t17-,21-;16-,20-;/m11./s1
InChIKeyIWEJCPHAXXLNPF-ITNUGXIOSA-N
MW976.15 g/mol
LogP12.07
Rot. Bonds10

About ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 144902963) has the molecular formula C51H59F6N9O2S and a molecular weight of 976.15 g/mol. Its IUPAC name is ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID144902963
Molecular FormulaC51H59F6N9O2S
Molecular Weight976.15 g/mol
Exact Mass975.44
IUPAC Nameethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCC.Cc1ccc(-c2cncn2C)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.Cc1ccc(-c2cncs2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H28F3N5O.C24H25F3N4OS.C2H6/c1-16-6-8-19(22-13-29-15-32(22)3)20(11-16)24(34)33-10-4-5-17(2)21(33)14-31-23-9-7-18(12-30-23)25(26,27)28;1-15-5-7-18(21-13-28-14-33-21)19(10-15)23(32)31-9-3-4-16(2)20(31)12-30-22-8-6-17(11-29-22)24(25,26)27;1-2/h6-9,11-13,15,17,21H,4-5,10,14H2,1-3H3,(H,30,31);5-8,10-11,13-14,16,20H,3-4,9,12H2,1-2H3,(H,29,30);1-2H3/t17-,21-;16-,20-;/m11./s1
InChIKeyIWEJCPHAXXLNPF-ITNUGXIOSA-N
XLogP12.07
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.15
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

US9877957, Example 18
CID 118930581
[3-(Imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098947
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 155927052
((2S,3R)-3-Methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)(5-methyl-2-(thiazol-2-yl)phenyl)methanone
CID 117727916
((2S,3R)-3-Methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)(5-methyl-2-(thiazol-5-yl)phenyl)methanone
CID 117728514
N-(2-(4-(6-(4-fluorophenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-ylamino)ethyl)-3-(trifluoromethyl)benzamide
CID 60147935
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzamide
CID 155927205
3,5-difluoro-N-[5-[2-methyl-5-(1,3-thiazol-5-yl)phenyl]pyrazin-2-yl]pyridine-4-carboxamide
CID 11538771
[4-[4-(1-Ethyl-5-methyl-4-pyridin-3-ylimidazol-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 11541713
[4-[4-(1-Ethyl-5-methyl-4-pyridin-2-ylimidazol-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 11585213
3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 11948073
3-[2-(4-aminopiperidin-1-yl)-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 11948127

Frequently Asked Questions

What is the IUPAC name of ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 144902963) is ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is CC.Cc1ccc(-c2cncn2C)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.Cc1ccc(-c2cncs2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is IWEJCPHAXXLNPF-ITNUGXIOSA-N. The full InChI is InChI=1S/C25H28F3N5O.C24H25F3N4OS.C2H6/c1-16-6-8-19(22-13-29-15-32(22)3)20(11-16)24(34)33-10-4-5-17(2)21(33)14-31-23-9-7-18(12-30-23)25(26,27)28;1-15-5-7-18(21-13-28-14-33-21)19(10-15)23(32)31-9-3-4-16(2)20(31)12-30-22-8-6-17(11-29-22)24(25,26)27;1-2/h6-9,11-13,15,17,21H,4-5,10,14H2,1-3H3,(H,30,31);5-8,10-11,13-14,16,20H,3-4,9,12H2,1-2H3,(H,29,30);1-2H3/t17-,21-;16-,20-;/m11./s1.
What are the key properties of ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 976.15 g/mol, XLogP of 12.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144902963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).